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oai:riubu.ubu.es:10259/114592026-03-03T01:05:36Zcom_10259_9476com_10259.4_106com_10259_2604col_10259_9477

2026-03-02T09:12:55Z urn:hdl:10259/11459 Cineole – Decanoic acid hydrophobic natural Deep eutectic solvent for toluene absorption Trenzado, José Luis Benito, Cristina Escobedo Monge, María Antonieta Atilhan, Mert Aparicio Martínez, Santiago Hydrophobic deep eutectic solvents Aromatics recovery Molecular modeling Lipid bilayers The hydrophobic deep eutectic solvent formed by the equimolar combination of natural compounds cineole and decanoic acid is studied as an archetypical compound for aromatics (toluene) solubilization/extraction purposes. The physicochemical properties of toluene solutions in the solvents are studied as a function of composition and temperature. The nature of intermolecular forces between toluene and solvent molecules is analyzed using a minimal clusters approach through quantum chemistry methods. Classical molecular dynamics simulation on toluene solution allowed us to infer nanoscopic behavior and structuring of the toluene mixtures using static and dynamic approaches. Likewise, the possible biological effects of the considered solvent are studied considering its effect on lipid bilayers as a model of plasma membranes using coarse-grained molecular dynamics methods. The reported results provide a multiscale combined experimental and computational characterization of hydrophobic Deep Eutectics as suitable solvents for aromatic hydrocarbons. 2026-03-02T09:12:55Z 2026-03-02T09:12:55Z 2023-06 info:eu-repo/semantics/article 0167-7322 https://hdl.handle.net/10259/11459 10.1016/j.molliq.2023.122036 eng Journal of Molecular Liquids. 2023, V. 384, p. 122036 https://doi.org/10.1016/j.molliq.2023.122036 http://creativecommons.org/licenses/by-nc-nd/4.0/ info:eu-repo/semantics/openAccess Attribution-NonCommercial-NoDerivatives 4.0 Internacional Elsevier